2-[(4-ethyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

C14H18N4O2S2 — CID 934118

IUPAC2-[(4-ethyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCN(C)C3
InChIInChI=1S/C14H18N4O2S2/c1-3-18-13(20)11-8-4-5-17(2)6-9(8)22-12(11)16-14(18)21-7-10(15)19/h3-7H2,1-2H3,(H2,15,19)
InChIKeyCRSWNPJBLZVEBM-UHFFFAOYSA-N
MW338.46 g/mol
LogP1.04
Rot. Bonds4

About 2-[(4-ethyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

2-[(4-ethyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (PubChem CID 934118) has the molecular formula C14H18N4O2S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-[(4-ethyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
PubChem CID934118
Molecular FormulaC14H18N4O2S2
Molecular Weight338.46 g/mol
Exact Mass338.09
IUPAC Name2-[(4-ethyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCN(C)C3
InChIInChI=1S/C14H18N4O2S2/c1-3-18-13(20)11-8-4-5-17(2)6-9(8)22-12(11)16-14(18)21-7-10(15)19/h3-7H2,1-2H3,(H2,15,19)
InChIKeyCRSWNPJBLZVEBM-UHFFFAOYSA-N
XLogP1.04
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(4-ethyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (CID 934118) is 2-[(4-ethyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(4-ethyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(4-ethyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is CCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCN(C)C3.
What is the InChIKey of 2-[(4-ethyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The InChIKey is CRSWNPJBLZVEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S2/c1-3-18-13(20)11-8-4-5-17(2)6-9(8)22-12(11)16-14(18)21-7-10(15)19/h3-7H2,1-2H3,(H2,15,19).
What are the key properties of 2-[(4-ethyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
2-[(4-ethyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide has a molecular weight of 338.46 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 934118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).